N-[(2R,3R)-2-methoxy-1'-[(2E)-4-methylpent-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 508529
• 分子式: C23H34N2O2S
• 平均质量: 402.59326
• 单一同位素质量: 402.23409934
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)C/C=C/C(C)C
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)C/C=C/C(C)C
• InChI: InChI=1S/C23H34N2O2S/c1-17(2)8-7-13-25-14-11-23(12-15-25)19-10-6-5-9-18(19)21(22(23)27-3)24-20(26)16-28-4/h5-10,17,21-22H,11-16H2,1-4H3,(H,24,26)/b8-7+/t21-,22+/m1/s1
• InChIKey: ALOLQDFBPHRTNE-SCDNRKHISA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(2E)-4-methylpent-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(2E)-4-methylpent-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(2E)-4-methyl-2-penten-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

理论计算性质

JChem

• Log P: 3.4794326
• 摩尔折射率: 119.5293 cm^3
• 极化性: 46.428654 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.239966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3619133
• LogD (pH = 7.4): 2.0194

Provided by Chembridge

• Log P: 3.73
• LOG S: -4.91
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1